Sm3Zn
Traditional Materials TRAMP-ID: mp-982044 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sm3Zn
MP-ID
mp-982044
Elements
2
Sites
8
Density
7.6669
g/cm³
Volume
223.73
ų
Cell a
6.9814
Å
Cell b
6.9814
Å
Cell c
5.3003
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.31 | 3.9856 | 11.2 | (1,0,-1,1) |
| 25.52 | 3.4907 | 2.8 | (2,-1,-1,0) |
| 29.55 | 3.0231 | 24.5 | (2,0,-2,0) |
| 33.82 | 2.6502 | 23.4 | (0,0,0,2) |
| 34.14 | 2.6260 | 100.0 | (2,0,-2,1) |
| 39.43 | 2.2852 | 1.2 | (2,1,-3,0) |
| 39.43 | 2.2852 | 2.4 | (3,-1,-2,0) |
| 42.84 | 2.1108 | 1.4 | (2,-1,-1,2) |
| 45.52 | 1.9928 | 15.0 | (2,0,-2,2) |
| 48.31 | 1.8838 | 2.4 | (3,0,-3,1) |
| 52.42 | 1.7454 | 6.2 | (2,2,-4,0) |
| 52.42 | 1.7454 | 12.4 | (4,-2,-2,0) |
| 52.90 | 1.7307 | 3.1 | (3,-1,-2,2) |
| 54.08 | 1.6959 | 1.1 | (1,0,-1,3) |
| 60.72 | 1.5254 | 18.8 | (2,0,-2,3) |
| 61.33 | 1.5115 | 1.8 | (4,0,-4,0) |
| 63.86 | 1.4576 | 20.4 | (4,-2,-2,2) |
| 64.06 | 1.4536 | 9.9 | (4,0,-4,1) |
| 64.06 | 1.4536 | 4.9 | (4,-4,0,1) |
| 70.13 | 1.3419 | 1.8 | (5,-2,-3,1) |
| 71.15 | 1.3251 | 2.7 | (0,0,0,4) |
| 71.91 | 1.3130 | 3.4 | (4,0,-4,2) |
| 74.05 | 1.2803 | 1.2 | (5,-1,-4,1) |
| 78.87 | 1.2136 | 2.9 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.04221
eV/atom
Energy/atom
-3.89609
eV/atom
Energy above Hull
0.1226
eV/atom
Uncorrected Energy
-3.8961
eV/atom
Volume/atom
27.97
ų
c/a Ratio
0.7592
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0276
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982044
Reference Citation
The crystal structure and related material properties of Sm3Zn were obtained from the Materials Project database (MP-ID: mp-982044, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Sm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98142936
_cell_length_b 6.98142936
_cell_length_c 5.30030600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Zn
_chemical_formula_sum 'Sm6 Zn2'
_cell_volume 223.72797816
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.17665900 0.35331800 0.25000000 1.0
Sm Sm1 1 0.64668200 0.82334100 0.25000000 1.0
Sm Sm2 1 0.17665900 0.82334100 0.25000000 1.0
Sm Sm3 1 0.82334100 0.64668200 0.75000000 1.0
Sm Sm4 1 0.35331800 0.17665900 0.75000000 1.0
Sm Sm5 1 0.82334100 0.17665900 0.75000000 1.0
Zn Zn6 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn7 1 0.66666700 0.33333300 0.25000000 1.0
